1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid

C16H26N2O5 — CID 70167354

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCCN1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H26N2O5/c1-2-13-12(14(19)20)4-3-7-18(13)15(21)17-8-5-16(6-9-17)22-10-11-23-16/h12-13H,2-11H2,1H3,(H,19,20)
InChIKeyYJTQAYPYSXTGNU-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.52
Rot. Bonds2

About 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid

1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid (PubChem CID 70167354) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid
PubChem CID70167354
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCCN1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H26N2O5/c1-2-13-12(14(19)20)4-3-7-18(13)15(21)17-8-5-16(6-9-17)22-10-11-23-16/h12-13H,2-11H2,1H3,(H,19,20)
InChIKeyYJTQAYPYSXTGNU-UHFFFAOYSA-N
XLogP1.52
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid (CID 70167354) is 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid is CCC1C(C(=O)O)CCCN1C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid?
The InChIKey is YJTQAYPYSXTGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-2-13-12(14(19)20)4-3-7-18(13)15(21)17-8-5-16(6-9-17)22-10-11-23-16/h12-13H,2-11H2,1H3,(H,19,20).
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid?
1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 70167354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).